(4R,5R)-N-[2-(2-chlorophenyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide

C36H33Cl3N2O4 — CID 23948037

About (4R,5R)-N-[2-(2-chlorophenyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide

(4R,5R)-N-[2-(2-chlorophenyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23948037) has the molecular formula C36H33Cl3N2O4 and a molecular weight of 664.03 g/mol. Its IUPAC name is (4R,5R)-N-[2-(2-chlorophenyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-N-[2-(2-chlorophenyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23948037
• Molecular Formula: C36H33Cl3N2O4
• Molecular Weight: 664.03 g/mol
• Exact Mass: 662.15
• IUPAC Name: (4R,5R)-N-[2-(2-chlorophenyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: O=C(NCCc1ccccc1Cl)[C@]1(C/C=C/c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C36H33Cl3N2O4/c37-28-15-18-30(32(39)24-28)33-36(20-6-10-25-8-2-1-3-9-25,35(43)40-21-19-26-11-4-5-12-31(26)38)41-34(45-33)27-13-16-29(17-14-27)44-23-7-22-42/h1-6,8-18,24,33,42H,7,19-23H2,(H,40,43)/b10-6+/t33-,36-/m1/s1
• InChIKey: SHOYIBKUCDHORE-OMINTKLZSA-N
• XLogP: 8.13
• TPSA: 80.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.03
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-N-[2-(2-chlorophenyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-N-[2-(2-chlorophenyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide (CID 23948037) is (4R,5R)-N-[2-(2-chlorophenyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide.

What is the SMILES notation for (4R,5R)-N-[2-(2-chlorophenyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide?

The canonical SMILES for (4R,5R)-N-[2-(2-chlorophenyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide is O=C(NCCc1ccccc1Cl)[C@]1(C/C=C/c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Cl)cc1Cl.

What is the InChIKey of (4R,5R)-N-[2-(2-chlorophenyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide?

The InChIKey is SHOYIBKUCDHORE-OMINTKLZSA-N. The full InChI is InChI=1S/C36H33Cl3N2O4/c37-28-15-18-30(32(39)24-28)33-36(20-6-10-25-8-2-1-3-9-25,35(43)40-21-19-26-11-4-5-12-31(26)38)41-34(45-33)27-13-16-29(17-14-27)44-23-7-22-42/h1-6,8-18,24,33,42H,7,19-23H2,(H,40,43)/b10-6+/t33-,36-/m1/s1.

What are the key properties of (4R,5R)-N-[2-(2-chlorophenyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide?

(4R,5R)-N-[2-(2-chlorophenyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 664.03 g/mol, XLogP of 8.13, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-N-[2-(2-chlorophenyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23948037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).